Gaussian 09 GINC-KIMIK2131 CBGUSER 000005597 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.1714999999998 0 1 AuxInfo=1/0/N:19,20,21,9,8,11,15,14,10,13,7,16,17,18,12,5,6,1,2,3,4/E:(1,2)(7,8)(12,13)(19,20)/CRV:7.3,8.3,10.3,12.3,13.3,14.3,15.3,18.1/rA:43O1OOONNCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s5s7;s5s9;s1s6;s12;s13;s13;s2s15;s3s14;s4s16s17;s2;s3;s4;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s6;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4345.inp" -scrdir="/scratch/" chk=000005597.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005597 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 19 19 19 20 20 20 21 21 21 12 16 19 17 20 18 21 10 11 31 7 12 32 8 10 22 9 23 24 11 25 26 27 28 29 30 13 14 15 17 33 16 34 18 18 35 36 37 38 39 40 41 42 43 1.2283 1.3624 1.4261 1.3624 1.4262 1.3634 1.4257 1.4637 1.4631 1.0197 1.4427 1.3871 1.0145 1.5301 1.5315 1.0985 1.5257 1.0965 1.098 1.5271 1.0958 1.0974 1.0964 1.0979 1.0969 1.0955 1.4856 1.3794 1.3796 1.3948 1.0855 1.3948 1.0865 1.395 1.395 1.0947 1.0945 1.0934 1.0946 1.0946 1.0935 1.094 1.0957 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 16 17 18 10 10 11 7 7 12 6 6 6 8 8 10 7 7 7 9 9 23 8 8 8 11 11 25 5 5 5 7 7 27 5 5 5 9 9 29 1 1 6 12 12 14 13 13 17 13 13 16 2 2 15 3 3 14 4 4 16 2 2 2 35 35 36 3 3 3 38 38 39 4 4 4 41 41 42 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 19 20 21 11 31 31 12 32 32 8 10 22 10 22 22 9 23 24 23 24 24 11 25 26 25 26 26 7 27 28 27 28 28 9 29 30 29 30 30 6 13 13 14 15 15 17 33 33 16 34 34 15 18 18 14 18 18 16 17 17 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 117.0284 117.0215 116.9925 111.4742 109.2408 109.2391 122.4993 116.7156 120.3351 110.794 110.6315 107.7547 110.9826 108.2087 108.3483 110.5147 110.3465 110.0587 109.9977 109.3069 106.5327 111.2447 109.7171 109.4178 109.7977 109.6143 106.951 111.4697 108.5332 110.0243 109.6553 110.6442 106.3604 111.4668 110.0852 108.8424 110.237 109.1022 106.9863 124.812 119.2422 115.9359 118.8779 118.8843 122.2378 118.8883 122.9509 118.1292 118.8861 121.6357 119.4777 119.4463 120.5603 119.9933 119.4629 120.5398 119.9973 120.0115 119.9914 119.9971 110.4859 110.7072 108.2502 110.0653 108.6439 108.6231 110.4777 110.6546 108.2406 110.0918 108.672 108.6402 107.901 112.2567 110.0649 108.1029 107.9814 110.3885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 19 19 16 16 16 20 20 17 17 17 21 21 18 18 18 11 11 11 31 31 31 10 10 10 31 31 31 12 12 12 32 32 32 7 7 32 32 6 6 6 10 10 10 22 22 22 6 6 6 8 8 8 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 1 1 6 6 12 12 15 15 12 12 14 14 13 13 33 33 13 13 34 34 2 2 15 15 3 3 14 14 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 19 19 19 17 17 20 20 20 18 18 21 21 21 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 15 18 35 36 37 14 18 38 39 40 16 17 41 42 43 7 27 28 7 27 28 9 29 30 9 29 30 8 10 22 8 10 22 1 13 1 13 9 23 24 9 23 24 9 23 24 5 27 28 5 27 28 5 27 28 11 25 26 11 25 26 11 25 26 5 29 30 5 29 30 5 29 30 14 15 14 15 17 33 17 33 16 34 16 34 3 18 3 18 2 18 2 18 4 17 4 17 4 16 4 16 -90.0897 89.9999 61.5442 -60.6489 -179.6044 -89.9973 90.0036 61.9784 -60.207 -179.1465 -120.0566 59.9948 145.514 26.5009 -96.8821 -58.6804 -179.5483 64.4512 -179.5007 59.6314 -56.3691 58.6797 -63.9731 179.0612 179.5009 56.8481 -60.1175 -148.1685 88.3095 -29.9679 39.5147 -84.0074 157.7152 0.002 -178.8421 172.0486 -6.7955 -175.4118 62.7047 -54.5856 -52.0919 -173.9754 68.7343 66.6641 -55.2194 -172.5097 178.8619 -60.9287 56.0846 55.4488 175.6582 -67.3285 -63.2231 56.9863 173.9996 52.2309 173.9235 -69.0294 174.3196 -63.9879 53.0593 -69.0419 52.6506 169.6977 -55.5972 66.9685 -175.826 -177.2428 -54.677 62.5285 65.5481 -171.8861 -54.6806 154.0661 -25.9092 -27.0215 153.0032 -179.9765 -2.0607 -0.0021 177.9137 179.9828 -0.2782 0.0085 179.7474 179.9947 -0.0063 1.9778 -178.0231 -179.9174 -0.0064 0.3379 -179.7512 -0.0403 179.9082 -179.9503 -0.0017 -0.0443 -179.9928 179.9567 0.0082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 233 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 73660 LenC2= 12135 LenP2D= 37837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.73D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 58 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00313 0.00496 0.00573 0.00622 0.00656 0.00821 0.00967 0.01119 0.01356 0.01386 0.01721 0.01858 0.01959 0.02077 0.02250 0.02279 0.02319 0.02382 0.02426 0.02481 0.02784 0.02918 0.03070 0.04117 0.04424 0.04456 0.04612 0.04753 0.05038 0.05165 0.05627 0.05700 0.06097 0.06303 0.07030 0.08009 0.08058 0.08559 0.08729 0.08859 0.09022 0.09496 0.10302 0.10329 0.10753 0.10792 0.11212 0.12162 0.12237 0.13907 0.14271 0.14657 0.15271 0.15705 0.15953 0.16011 0.16062 0.16169 0.16242 0.16278 0.16695 0.17032 0.17281 0.18338 0.21218 0.21821 0.22098 0.23162 0.23385 0.24471 0.24597 0.25153 0.25365 0.25817 0.26553 0.27737 0.27950 0.28568 0.28894 0.29302 0.29391 0.32701 0.33386 0.33742 0.33860 0.33919 0.33967 0.33993 0.34068 0.34079 0.34148 0.34174 0.34197 0.34248 0.34300 0.34342 0.34418 0.34493 0.34569 0.34648 0.35190 0.35307 0.35432 0.35699 0.36496 0.37701 0.39028 0.40131 0.42319 0.43407 0.44327 0.45164 0.45513 0.47376 0.47886 0.48388 0.48935 0.49770 0.50677 0.54820 0.64926 0.90824 RFO step: Lambda=-8.30447954D-08. 1 2 3 0.00135494 0.00000111 0.00000000 0.00000073 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.40623 2.65353 2.79669 2.67401 2.80132 2.67279 2.80710 2.78339 2.78865 1.93808 2.78772 2.61816 1.93052 2.92096 2.93588 2.08834 2.92508 2.09106 2.10280 2.91935 2.09156 2.09067 2.08460 2.12030 2.12018 2.08873 2.85170 2.67973 2.67103 2.66178 2.06900 2.66645 2.06642 2.69457 2.69242 2.08309 2.09183 2.07964 2.09088 2.08692 2.07979 2.07985 2.08857 2.08728 2.04717 2.00751 1.98591 1.98086 1.97958 1.98899 2.13208 2.06104 2.08485 1.92085 1.94203 1.88220 1.92290 1.92463 1.87025 1.93652 1.92061 1.90048 1.93130 1.90017 1.87329 1.93227 1.92022 1.91242 1.91935 1.89441 1.88435 1.90203 1.91381 1.97387 1.89895 1.88271 1.89105 1.90283 1.96321 1.90255 1.89457 1.92225 1.87834 2.12703 2.12715 2.02897 2.14734 2.04913 2.08622 2.09386 2.13880 2.04921 2.10922 2.08610 2.08784 2.04366 2.14531 2.09079 2.05828 2.11683 2.10652 2.08937 2.11688 2.07685 1.93756 1.91932 1.83060 1.92463 1.93355 1.91620 1.91963 1.93652 1.83815 1.91920 1.91850 1.93047 1.84011 1.91747 1.92707 1.92219 1.93039 1.92502 2.26478 -0.96597 1.04710 -1.08762 3.13624 -2.09143 1.10948 1.09856 -1.02882 -3.11823 -1.97754 1.17728 -3.11772 1.09472 -1.03228 -1.08073 3.12562 1.01302 2.89625 0.81941 -1.29319 1.07430 -1.02810 -3.10994 -2.90726 1.27353 -0.80832 -2.76735 1.37923 -0.66715 0.48457 -1.65204 2.58477 -0.03387 3.11599 2.99593 -0.13739 -3.08542 1.05440 -0.99437 -0.93757 -3.08092 1.15349 1.12337 -1.01999 -3.06876 3.11965 -1.07745 0.97042 0.98422 3.07031 -1.16500 -1.10991 0.97618 3.02405 0.93614 3.06127 -1.15278 3.07330 -1.08475 0.98438 -1.15511 0.97003 3.03916 -0.97297 1.17110 -3.05974 -3.09862 -0.95454 1.09781 1.12672 -3.01240 -0.96005 2.74035 -0.36697 -0.40951 2.76635 3.14096 -0.05709 -0.03560 3.04954 -3.12511 0.00847 0.04950 -3.10010 -3.10941 -0.02677 0.08579 -3.11475 3.05452 -0.00084 -0.07905 -3.13441 0.04365 -3.11087 3.09377 -0.06074 0.00073 -3.12772 -3.07991 0.07482 -0.00006 0.00006 0.00008 -0.00003 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00004 -0.00001 -0.00001 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0.00012 0.00014 0.00071 0.00072 0.00035 0.00035 0.00034 0.00006 0.00005 0.00008 0.00003 0.00001 0.00005 -0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00003 0.00041 0.00038 0.00043 0.00090 0.00086 0.00092 0.00011 0.00011 -0.00038 -0.00038 0.00002 0.00000 0.00002 0.00003 0.00001 0.00003 0.00005 0.00003 0.00005 0.00001 0.00003 0.00000 -0.00006 -0.00004 -0.00006 -0.00009 -0.00007 -0.00009 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 -0.00004 -0.00004 -0.00002 -0.00003 -0.00004 -0.00008 -0.00017 -0.00008 -0.00017 0.00000 0.00007 0.00008 0.00015 -0.00001 -0.00002 -0.00009 -0.00009 0.00013 0.00006 0.00007 0.00000 0.00006 -0.00004 0.00006 -0.00004 0.00008 0.00007 0.00020 0.00018 -0.00028 -0.00026 -0.00021 -0.00019 -0.00007 0.00015 0.00026 -0.00004 0.00014 -0.00002 -0.00002 0.00005 0.00005 0.00001 -0.00003 0.00001 -0.00001 -0.00004 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00004 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 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-0.00003 -0.00007 -0.00007 -0.00020 -0.00024 -0.00023 0.00083 0.00086 0.00081 0.00132 0.00135 0.00129 0.00017 0.00022 -0.00032 -0.00027 -0.00013 -0.00014 -0.00015 -0.00012 -0.00013 -0.00014 -0.00013 -0.00015 -0.00015 0.00004 0.00002 0.00004 0.00007 0.00005 0.00006 0.00010 0.00008 0.00009 0.00014 0.00014 0.00013 0.00017 0.00017 0.00016 0.00016 0.00016 0.00015 -0.00007 -0.00005 -0.00002 -0.00007 -0.00004 -0.00002 -0.00007 -0.00004 -0.00002 -0.00010 0.00002 -0.00015 -0.00003 0.00009 -0.00003 -0.00003 -0.00015 -0.00013 -0.00004 0.00000 0.00008 0.00001 0.00001 0.00013 0.00012 0.00037 0.00007 0.00028 -0.00002 -0.00057 -0.00041 -0.00025 -0.00009 0.00020 0.00004 0.00021 0.00005 -0.00007 0.00016 0.00027 -0.00004 0.00018 0.00004 0.00001 0.00003 0.00004 0.00000 -0.00004 0.00005 0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00002 -0.00005 0.00000 -0.00006 -0.00007 -0.00007 -0.00004 0.00001 -0.00003 -0.00006 0.00000 0.00001 -0.00001 0.00000 -0.00015 0.00007 -0.00038 -0.00003 -0.00003 -0.00005 -0.00001 -0.00003 -0.00005 0.00004 0.00001 -0.00005 -0.00003 0.00000 0.00002 -0.00004 0.00003 0.00003 0.00004 -0.00001 -0.00004 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00005 -0.00002 0.00004 0.00001 -0.00003 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00005 0.00001 -0.00006 -0.00010 0.00004 0.00006 -0.00001 -0.00008 0.00009 -0.00007 0.00006 0.00001 0.00002 -0.00001 0.00002 -0.00008 0.00015 -0.00007 0.00015 -0.00023 0.00008 -0.00004 -0.00010 0.00006 -0.00015 0.00027 -0.00002 -0.00008 -0.00005 -0.00009 0.00010 0.00002 0.00009 0.00007 0.00003 -0.00012 0.00001 -0.00015 0.00014 0.00034 0.00076 -0.00008 0.00020 0.00025 -0.00085 -0.00077 -0.00011 -0.00015 -0.00018 0.00173 0.00158 0.00078 0.00070 0.00058 0.00008 0.00003 0.00012 0.00022 0.00017 0.00026 -0.00006 -0.00009 -0.00007 -0.00019 -0.00022 -0.00020 0.00124 0.00124 0.00124 0.00221 0.00221 0.00221 0.00028 0.00033 -0.00071 -0.00065 -0.00011 -0.00014 -0.00013 -0.00009 -0.00012 -0.00011 -0.00008 -0.00011 -0.00010 0.00005 0.00005 0.00004 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00015 0.00015 0.00015 0.00018 0.00018 0.00018 0.00015 0.00015 0.00015 -0.00009 -0.00008 -0.00005 -0.00009 -0.00008 -0.00006 -0.00009 -0.00007 -0.00005 -0.00018 -0.00014 -0.00024 -0.00019 0.00009 0.00004 0.00005 0.00000 -0.00014 -0.00005 -0.00010 -0.00001 0.00014 0.00007 0.00019 0.00012 0.00043 0.00002 0.00034 -0.00006 -0.00049 -0.00035 -0.00005 0.00009 -0.00008 -0.00022 0.00001 -0.00014 2.40617 2.65369 2.79696 2.67398 2.80150 2.67283 2.80711 2.78342 2.78870 1.93809 2.78768 2.61821 1.93052 2.92093 2.93586 2.08834 2.92508 2.09104 2.10280 2.91932 2.09155 2.09066 2.08460 2.12029 2.12015 2.08873 2.85170 2.67972 2.67102 2.66182 2.06898 2.66640 2.06642 2.69451 2.69235 2.08302 2.09179 2.07965 2.09085 2.08686 2.07979 2.07986 2.08856 2.08729 2.04702 2.00758 1.98553 1.98083 1.97954 1.98894 2.13207 2.06100 2.08479 1.92090 1.94203 1.88215 1.92287 1.92464 1.87027 1.93648 1.92064 1.90051 1.93134 1.90016 1.87325 1.93225 1.92022 1.91242 1.91936 1.89442 1.88434 1.90208 1.91376 1.97385 1.89899 1.88271 1.89102 1.90282 1.96320 1.90252 1.89460 1.92226 1.87834 2.12708 2.12716 2.02891 2.14723 2.04917 2.08627 2.09385 2.13872 2.04930 2.10915 2.08616 2.08785 2.04369 2.14530 2.09081 2.05820 2.11698 2.10645 2.08952 2.11666 2.07693 1.93752 1.91921 1.83065 1.92449 1.93382 1.91617 1.91955 1.93647 1.83806 1.91931 1.91852 1.93056 1.84018 1.91750 1.92695 1.92220 1.93024 1.92516 2.26512 -0.96520 1.04702 -1.08742 3.13649 -2.09228 1.10871 1.09845 -1.02897 -3.11841 -1.97581 1.17886 -3.11694 1.09543 -1.03169 -1.08064 3.12565 1.01314 2.89647 0.81958 -1.29293 1.07424 -1.02819 -3.11001 -2.90745 1.27330 -0.80852 -2.76611 1.38047 -0.66591 0.48678 -1.64983 2.58698 -0.03360 3.11632 2.99523 -0.13804 -3.08553 1.05426 -0.99450 -0.93765 -3.08105 1.15338 1.12329 -1.02010 -3.06885 3.11970 -1.07740 0.97046 0.98424 3.07032 -1.16500 -1.10990 0.97618 3.02405 0.93629 3.06142 -1.15263 3.07348 -1.08457 0.98456 -1.15496 0.97018 3.03931 -0.97306 1.17102 -3.05979 -3.09871 -0.95462 1.09775 1.12663 -3.01247 -0.96010 2.74016 -0.36711 -0.40975 2.76616 3.14105 -0.05705 -0.03555 3.04953 -3.12525 0.00842 0.04941 -3.10011 -3.10927 -0.02670 0.08599 -3.11463 3.05496 -0.00081 -0.07870 -3.13447 0.04316 -3.11122 3.09372 -0.06065 0.00066 -3.12794 -3.07990 0.07468 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000013 0.006319 0.001355 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.557169e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 19 19 19 20 20 20 21 21 21 12 16 19 17 20 18 21 10 11 31 7 12 32 8 10 22 9 23 24 11 25 26 27 28 29 30 13 14 15 17 33 16 34 18 18 35 36 37 38 39 40 41 42 43 1.2733 1.4042 1.4799 1.415 1.4824 1.4144 1.4855 1.4729 1.4757 1.0256 1.4752 1.3855 1.0216 1.5457 1.5536 1.1051 1.5479 1.1065 1.1128 1.5449 1.1068 1.1063 1.1031 1.122 1.1219 1.1053 1.5091 1.4181 1.4134 1.4086 1.0949 1.411 1.0935 1.4259 1.4248 1.1023 1.107 1.1005 1.1064 1.1044 1.1006 1.1006 1.1052 1.1045 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 16 17 18 10 10 11 7 7 12 6 6 6 8 8 10 7 7 7 9 9 23 8 8 8 11 11 25 5 5 5 7 7 27 5 5 5 9 9 29 1 1 6 12 12 14 13 13 17 13 13 16 2 2 15 3 3 14 4 4 16 2 2 2 35 35 36 3 3 3 38 38 39 4 4 4 41 41 42 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 19 20 21 11 31 31 12 32 32 8 10 22 10 22 22 9 23 24 23 24 24 11 25 26 25 26 26 7 27 28 27 28 28 9 29 30 29 30 30 6 13 13 14 15 15 17 33 33 16 34 34 15 18 18 14 18 18 16 17 17 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 117.2943 115.0218 113.7845 113.4947 113.4214 113.9609 122.1591 118.0887 119.453 110.0569 111.2699 107.8421 110.174 110.2733 107.1574 110.9544 110.0429 108.8896 110.6554 108.8716 107.3314 110.7108 110.0202 109.5733 109.9706 108.5419 107.9653 108.9783 109.653 113.0944 108.8016 107.8711 108.3489 109.0239 112.4834 109.0079 108.5511 110.1371 107.6211 121.8699 121.8768 116.2516 123.0334 117.4064 119.5314 119.9691 122.5445 117.4113 120.8493 119.5247 119.6245 117.0932 122.9175 119.7932 117.9309 121.2856 120.695 119.7123 121.2885 118.9949 111.0138 109.9687 104.8855 110.2734 110.7845 109.7901 109.9869 110.9544 105.3183 109.9621 109.922 110.6079 105.4303 109.863 110.4128 110.1333 110.6032 110.2957 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 19 19 16 16 16 20 20 17 17 17 21 21 18 18 18 11 11 11 31 31 31 10 10 10 31 31 31 12 12 12 32 32 32 7 7 32 32 6 6 6 10 10 10 22 22 22 6 6 6 8 8 8 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 1 1 6 6 12 12 15 15 12 12 14 14 13 13 33 33 13 13 34 34 2 2 15 15 3 3 14 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 16 16 19 19 19 17 17 20 20 20 18 18 21 21 21 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 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64.5562 -172.5975 -55.0066 157.0105 -21.0259 -23.4633 158.5003 179.9638 -3.271 -2.0397 174.7255 -179.0558 0.4852 2.8362 -177.6229 -178.156 -1.5337 4.9156 -178.4621 175.0113 -0.048 -4.5292 -179.5885 2.5007 -178.2397 177.2601 -3.4803 0.0421 -179.2054 -176.4658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.1714999999998 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1.273323 4.893643 4.992342 5.764862 4.560532 1.385473 2.504296 3.765216 5.024725 3.245391 5.374940 0.000000 2.434766 3.709474 3.724106 4.257915 5.968931 2.458928 3.850434 4.885311 6.290006 4.578473 6.700630 1.509056 0.000000 3.698427 4.237904 2.419406 3.759674 6.683295 2.937271 4.394690 5.037399 6.558554 5.314789 7.154209 2.573166 1.418052 0.000000 2.869071 2.401561 4.233174 3.743163 6.854229 3.702241 4.977885 6.170174 7.498400 5.467194 7.766348 2.497738 1.413449 2.446344 0.000000 4.272792 1.404189 3.763087 2.456194 8.188281 4.888505 6.255174 7.330169 8.731054 6.768723 9.039863 3.811243 2.456464 2.836689 1.411023 0.000000 4.862651 3.764458 1.415027 2.474585 8.043511 4.329781 5.795031 6.397482 7.931367 6.644246 8.516187 3.853030 2.447536 1.408554 2.818715 2.456160 0.000000 5.113199 2.486185 2.475113 1.414379 8.718685 5.147299 6.606867 7.434122 8.928514 7.280526 9.376101 4.352049 2.844406 2.462288 2.454301 1.425907 1.424767 0.000000 6.196060 1.479946 5.427020 2.973230 10.391109 7.241026 8.540881 9.682329 11.044945 9.019791 11.348702 6.040344 4.808682 5.146014 3.584587 2.463307 4.436831 3.088477 0.000000 6.996420 5.438457 1.482395 3.082815 10.057749 6.304302 7.680071 7.962985 9.492750 8.744618 10.323402 6.002768 4.718862 3.509400 5.062390 4.406532 2.444225 3.093524 5.515099 0.000000 7.332130 3.857105 3.131580 1.485454 10.496685 7.050041 8.511203 9.173481 10.686280 9.032595 11.046912 6.478661 5.017158 4.377839 4.651577 3.480355 3.105186 2.429340 4.127661 3.561254 0.000000 2.583051 7.483001 7.074817 8.331488 2.703665 2.096773 1.105104 2.189570 2.833508 2.155895 3.349141 2.655667 4.102970 4.797658 5.109997 6.446726 6.193910 6.920976 8.575217 8.019964 9.009234 0.000000 4.542078 8.595717 6.566799 8.605980 3.890384 2.736326 2.187697 1.106541 2.197443 3.505523 3.509785 3.924615 4.890027 4.851991 6.235208 7.318408 6.170644 7.301497 9.613018 7.467390 9.091346 2.520606 0.000000 4.826350 8.586579 6.617804 8.589392 3.332268 2.693606 2.177408 1.112753 2.179081 2.820042 2.826791 4.076235 4.984669 4.954673 6.294340 7.346006 6.229592 7.319347 9.773447 7.773981 8.817954 3.098230 1.787808 0.000000 6.299646 10.726890 8.858380 10.896695 3.421538 4.654372 3.507986 2.189523 1.106806 3.935709 2.186220 5.915477 7.074784 7.165156 8.350499 9.518827 8.490303 9.587172 11.869112 9.864793 11.231585 3.854151 2.552773 2.486219 0.000000 5.254117 10.082319 8.899487 10.630481 2.728099 4.197039 2.838299 2.183422 1.106334 3.365137 2.167384 5.191665 6.536992 6.910066 7.686514 8.968045 8.303846 9.252107 11.176513 9.830774 11.171640 2.675859 2.508971 3.093580 1.790073 0.000000 2.752043 7.102913 7.637745 8.380773 2.116421 2.755917 2.176060 3.490319 3.934011 1.103120 3.411451 3.006548 4.336580 5.320307 4.974180 6.314212 6.589753 7.020725 8.426837 8.824361 8.841252 2.442510 4.334056 3.825368 4.974146 4.170146 0.000000 3.920809 7.700239 7.265908 8.436039 2.173672 2.700234 2.177719 2.816364 3.363913 1.122015 2.770332 3.565709 4.652266 5.224984 5.559796 6.742855 6.469454 7.134816 9.072179 8.579737 8.641947 3.072590 3.827192 2.633860 4.165623 4.056796 1.804181 0.000000 5.975607 10.188068 9.033872 10.673220 2.168578 4.500147 3.380261 2.833328 2.179041 2.768157 1.121949 5.669121 6.854232 7.185358 7.941797 9.133893 8.482259 9.373399 11.508058 10.277104 10.839863 4.051699 3.847004 2.657204 2.476293 3.085951 3.770214 2.599585 0.000000 6.369209 11.073598 10.244279 11.810660 2.112314 5.345751 3.943583 3.504689 2.187234 3.407200 1.105310 6.365909 7.737063 8.227333 8.768610 10.070210 9.599206 10.447935 12.341193 11.385640 12.145719 4.155568 4.353795 3.842500 2.545803 2.472700 4.219459 3.769538 1.797579 0.000000 4.968492 9.483051 9.632322 10.662666 1.025589 4.574061 3.379132 3.899932 3.378425 2.102899 2.111579 5.216235 6.600341 7.411580 7.348131 8.680690 8.734202 9.305297 10.813863 10.845838 11.026809 3.576392 4.912076 4.230291 4.247903 3.606720 2.387396 2.608455 2.602319 2.385341 0.000000 3.227737 6.194940 4.575407 6.227470 4.338257 1.021586 2.153830 2.605047 4.102715 3.077240 4.613890 2.086884 2.601398 2.598625 3.941862 4.923132 3.922022 4.916502 7.355050 5.783034 6.584634 2.965587 2.777714 2.432664 4.723254 4.640138 3.495658 2.929717 4.598050 5.703318 5.143935 0.000000 4.064056 5.331815 2.592125 4.618025 6.414469 2.713373 4.052629 4.378589 5.922837 5.144034 6.671884 2.850952 2.209084 1.094870 3.454703 3.929465 2.145398 3.434452 6.201056 3.662220 5.103224 4.534032 4.065646 4.241201 6.408212 6.321642 5.370892 5.034139 6.673929 7.738903 7.232894 2.146787 0.000000 2.547853 2.609757 5.326464 4.623338 6.663976 4.002483 5.061937 6.419799 7.607807 5.354690 7.738088 2.675271 2.171849 3.435543 1.093501 2.170746 3.912043 3.444290 3.803367 6.122219 5.536563 5.057275 6.587817 6.650218 8.547518 7.710648 4.670149 5.569804 7.998130 8.675322 7.048162 4.459511 4.362845 0.000000 6.848618 2.139009 4.958351 2.269376 10.941661 7.599460 8.976438 9.998281 11.427096 9.533116 11.800363 6.511639 5.142236 5.181492 4.094997 2.770881 4.211221 2.857722 1.102323 4.889889 3.387768 9.091412 9.868813 10.006304 12.181957 11.618266 9.035845 9.502598 11.893110 12.828125 11.416009 7.574105 6.184391 4.546335 0.000000 5.970706 2.129439 5.618563 3.529479 10.323290 7.170454 8.411946 9.553414 10.883764 9.010062 11.282172 5.922213 4.792005 5.181626 3.641634 2.773565 4.607601 3.438269 1.106950 5.557415 4.869963 8.316178 9.401508 9.759062 11.718285 10.913166 8.419026 9.188669 11.540106 12.244277 10.790238 7.375443 6.184058 3.793326 1.812751 0.000000 6.844515 2.058666 6.447450 3.851508 11.001858 8.052272 9.301369 10.516506 11.834702 9.650435 12.038566 6.812282 5.670806 6.125417 4.350618 3.336782 5.453628 4.072010 1.100496 6.559376 4.805129 9.319252 10.514535 10.610664 12.697960 11.958112 8.971596 9.700134 12.198129 13.008395 11.343260 8.213020 7.200185 4.361158 1.813052 1.805916 0.000000 6.699518 5.683916 2.131424 3.734888 9.833233 6.094271 7.394180 7.653671 9.146016 8.588520 10.087630 5.779616 4.629189 3.495596 5.066279 4.601386 2.749447 3.491208 5.710120 1.106446 4.485869 7.607422 7.047520 7.601526 9.521488 9.376539 8.681243 8.555150 10.148176 11.114964 10.667686 5.677831 3.540336 6.072466 5.215255 5.537667 6.793661 0.000000 7.309897 4.935432 2.141965 2.398108 10.677819 6.911704 8.333369 8.767795 10.303912 9.317538 11.060505 6.419496 5.019991 4.003573 5.054674 4.136374 2.733729 2.836254 4.787449 1.104352 3.017591 8.630804 8.328053 8.606244 10.747123 10.615868 9.280372 9.163882 11.031209 12.130545 11.414709 6.471404 4.404891 6.066103 4.032383 4.888580 5.784092 1.810561 0.000000 7.915465 6.437684 2.066588 3.890531 10.683625 6.993832 8.325116 8.438015 9.951642 9.402316 10.824008 6.854519 5.631823 4.325937 6.070910 5.422320 3.334204 4.057631 6.501923 1.100578 4.037957 8.734357 7.905493 8.156032 10.216186 10.348502 9.575886 9.163732 10.704666 11.881765 11.494171 6.362222 4.285758 7.146856 5.793437 6.594286 7.515404 1.807030 1.812858 0.000000 8.343139 4.471130 3.917498 2.070724 11.594280 8.127500 9.593394 10.242063 11.762220 10.129609 12.143650 7.526543 6.046070 5.395791 5.596925 4.325917 4.062805 3.326041 4.426112 4.010302 1.100609 10.068164 10.123515 9.885430 12.292033 12.237579 9.922584 9.740753 11.932122 13.243037 12.121182 7.662433 6.097398 6.437496 3.509522 5.194475 4.982741 4.964802 3.270033 4.343301 0.000000 7.160157 3.622517 3.807294 2.131606 10.184509 6.958715 8.379495 9.132638 10.599596 8.714704 10.806383 6.366454 4.984668 4.572756 4.503879 3.415635 3.511580 2.726563 4.157298 4.499373 1.105224 8.922379 9.183601 8.742923 11.191044 11.122820 8.457564 8.264825 10.558980 11.895196 10.626744 6.532067 5.366174 5.269908 3.613806 5.041394 4.675411 5.374314 4.042917 5.010452 1.808385 0.000000 7.374627 4.628047 2.458341 2.138016 10.223604 6.748148 8.193875 8.686508 10.209785 8.784780 10.635717 6.381186 4.974401 4.080381 4.922471 3.956305 2.838174 2.707667 5.018740 3.052389 1.104543 8.769531 8.563669 8.250844 10.665294 10.752969 8.728303 8.334142 10.370677 11.740814 10.808472 6.150215 4.603569 5.904943 4.315498 5.646777 5.788420 4.073377 2.809455 3.333727 1.812988 1.813401 0.000000 0.6277366 0.1217162 0.1078587 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 242 242 242 243 243 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 73660 LenC2= 11922 LenP2D= 37130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.40D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 241 241 241 241 241 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -993.468850464681 -993.443749379314 0.025101085367 -993.702668910619 -0.258919531305 -993.743478387945 -0.040809477326 -993.846799824913 -0.103321436968 -993.849945223701 -0.003145398788 -993.850549536820 -0.000604313118 -993.850719997553 -0.000170460734 -993.850729866125 -0.000009868572 -993.850870901249 -0.000141035124 -993.850871219219 -0.000000317969 -993.850871285992 -0.000000066773 -993.850871369999 -0.000000084008 -993.850871382637 -0.000000012637 -993.850871383420 -0.000000000784 -993.850871383555 -0.000000000135 -993.850871383509 0.000000000046 -993.850871384 17 9.908003684394e+02 -5.744826509742e+03 2.048655848474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916605. IVT= 215740 IEndB= 215740 NGot= 4160749568 MDV= 3636123524 LenX= 3636123524 LenY= 3636058567 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.15589123e-02 -1.49908137e+00 -1.94839421e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027930311 0.045625099 0.032685919 0.021118682 0.014871507 0.025122833 0.006112174 -0.022065084 -0.031872933 0.023373431 0.012633530 0.017060246 -0.002634849 0.003654460 0.009075590 0.008102549 0.001162635 0.002333622 -0.008987889 0.000291489 0.005218025 0.001127735 -0.002312739 0.002145923 -0.002387338 -0.001026565 0.000454944 -0.000672015 0.011639158 0.000186797 -0.009927389 -0.000323660 0.003714190 0.015695184 -0.031068693 -0.026167545 -0.031203885 -0.003336837 -0.000870412 0.011435597 -0.018072902 -0.005365673 0.011053769 0.013406677 0.002462580 -0.015054782 0.002188279 0.000390702 -0.019945657 0.009041257 0.009418316 0.000376754 -0.006041020 -0.003264219 0.004556380 0.007072359 -0.011190438 0.006592651 -0.010185213 0.012760003 0.012509299 -0.011129217 -0.017205572 -0.001003764 0.004925003 0.002907966 0.003369667 -0.002683910 0.005046998 0.002539342 -0.003232985 -0.008539505 -0.004105781 -0.005636392 -0.001328455 -0.002117026 0.003982522 0.004523696 0.003691258 0.004304574 0.003060189 0.008982380 -0.010492269 -0.010977431 0.002326378 -0.011730095 -0.011933875 -0.006882780 0.001504526 0.000227840 -0.004784440 0.010129371 -0.001736570 0.004204327 -0.002058242 -0.003245739 -0.003585515 -0.004460958 0.000743918 -0.003473812 0.003289744 0.002415960 -0.007450750 0.003943069 -0.005858586 0.002776028 -0.004321686 -0.008597521 0.003546688 0.002632776 0.003528307 -0.005731813 -0.001042264 0.007695994 0.005739892 0.002908472 0.006588912 0.000612532 -0.004000162 -0.004192856 0.006599038 0.004188112 0.000358633 -0.005918867 -0.000670195 -0.004543437 -0.002643075 -0.007503532 -0.003237337 0.045625099 0.011043028 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -993.884669150892 -993.884732044024 -0.000062893132 -993.884730063167 0.000001980858 -993.884732552908 -0.000002489741 -993.884732651691 -0.000000098784 -993.884732674879 -0.000000023188 -993.884732677074 -0.000000002195 -993.884732677120 -0.000000000046 -993.884732677094 0.000000000026 -993.884732677 9 9.891212720740e+02 -5.678320798907e+03 2.016712727849e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916605. IVT= 215740 IEndB= 215740 NGot= 4160749568 MDV= 3636123524 LenX= 3636123524 LenY= 3636058567 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.791857 -18.787932 -18.779887 -18.721823 -14.019486 -13.974627 -9.993261 -9.968826 -9.967791 -9.967188 -9.947217 -9.945375 -9.935235 -9.931109 -9.922443 -9.916605 -9.913808 -9.910546 -9.904025 -9.899314 -9.892867 -0.974836 -0.956523 -0.945919 -0.935107 -0.842041 -0.817462 -0.781848 -0.712561 -0.695428 -0.691013 -0.672486 -0.647459 -0.623035 -0.618546 -0.581677 -0.576716 -0.550733 -0.542271 -0.523363 -0.503970 -0.482064 -0.464471 -0.462086 -0.454974 -0.432179 -0.430623 -0.420742 -0.411313 -0.407389 -0.403244 -0.397357 -0.390327 -0.387915 -0.386696 -0.378845 -0.374472 -0.369511 -0.357248 -0.351146 -0.347829 -0.341464 -0.331812 -0.328163 -0.309323 -0.307628 -0.301655 -0.291208 -0.286201 -0.279422 -0.277650 -0.258709 -0.241887 -0.228013 -0.210876 -0.208177 -0.197419 -0.192989 -0.163410 -0.066700 -0.038310 0.006568 0.025243 0.047901 0.056435 0.058308 0.070286 0.087533 0.096287 0.106859 0.110239 0.116237 0.119496 0.120643 0.128871 0.130890 0.134506 0.142688 0.144192 0.151237 0.154790 0.157824 0.162839 0.165945 0.168593 0.173862 0.177110 0.181746 0.185264 0.188067 0.191962 0.195709 0.198575 0.205412 0.205872 0.216842 0.220533 0.225764 0.227559 0.230063 0.240095 0.241395 0.245248 0.256271 0.262510 0.272348 0.281893 0.284778 0.290285 0.296892 0.298978 0.305816 0.307373 0.313318 0.315945 0.320725 0.331717 0.334671 0.342944 0.354833 0.361375 0.362403 0.367032 0.377297 0.381721 0.390151 0.395403 0.409925 0.424001 0.428113 0.432668 0.440353 0.448983 0.453520 0.459036 0.471969 0.473970 0.486517 0.493221 0.505366 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186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13251 0.85920 0.97094 0.86535 1.29676 1.04300 1.03745 0.43663 0.26171 0.37259 1.13232 0.85941 0.94254 0.90614 1.06571 1.14843 1.21429 0.23391 0.35569 0.42687 1.13233 0.85941 0.94055 0.91754 1.20310 1.04794 1.17365 0.35676 0.28403 0.39250 1.13232 0.85943 0.93754 0.92267 1.04867 1.30222 1.07691 0.29905 0.42588 0.30459 1.15930 0.83111 0.82831 0.74839 0.90421 0.95112 1.20268 0.07871 0.13639 0.44351 1.15917 0.83110 0.82139 0.73954 0.96180 1.01290 1.13382 0.15100 0.19435 0.41877 1.17436 0.81413 0.73490 0.53711 0.75003 0.90786 0.93049 -0.03940 0.00827 0.15002 1.17429 0.81420 0.72184 0.63606 0.87263 0.86933 0.91779 0.11775 0.14409 0.20679 1.17430 0.81423 0.72575 0.61058 0.85513 0.90812 0.89325 0.09977 0.13927 0.14223 1.17434 0.81421 0.73071 0.64277 0.79594 0.94278 0.88944 0.05041 0.24921 0.17519 1.17435 0.81429 0.73104 0.63070 0.90403 0.81581 0.90317 0.16390 0.09361 0.17657 1.17451 0.81399 0.78716 0.25921 0.90380 0.83705 0.75591 0.08957 0.08285 0.16491 1.17435 0.81387 0.75153 0.47023 0.89818 0.91963 0.79015 -0.06624 -0.35454 0.22175 1.17432 0.81396 0.74302 0.58962 0.90886 0.93032 0.79638 0.21274 0.12337 0.25691 1.17434 0.81394 0.74837 0.60349 0.89975 0.96006 0.76740 0.16178 0.20067 0.22117 1.17443 0.81386 0.76567 0.36070 0.89426 0.82667 0.81638 -0.09226 -0.01479 0.19890 1.17442 0.81388 0.76445 0.34365 0.93654 0.77116 0.83170 -0.08563 -0.02540 0.20265 1.17438 0.81391 0.75901 0.36026 0.76400 0.93226 0.85364 0.01544 0.05874 0.22425 1.17437 0.81431 0.74814 0.69306 0.76011 0.98268 0.88410 0.10217 0.20084 0.16371 1.17438 0.81431 0.74692 0.69623 0.84477 0.95218 0.82894 0.14047 0.19338 0.13617 1.17438 0.81430 0.74717 0.69798 0.96734 0.92396 0.73182 0.20303 0.17534 0.08903 0.51066 0.22451 0.51401 0.25631 0.51214 0.30747 0.51375 0.29351 0.51165 0.27290 0.51392 0.21693 0.51084 0.32595 0.51152 0.31702 0.51684 0.26837 0.50623 0.22461 0.49694 0.19558 0.51212 0.24175 0.50505 0.19737 0.50834 0.23253 0.51266 0.26989 0.51403 0.25532 0.51256 0.26332 0.50946 0.23729 0.51395 0.25589 0.51413 0.25718 0.51213 0.25362 0.50958 0.23539 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.276159 -0.285309 -0.307815 -0.309273 -0.283720 -0.423836 0.032236 -0.474784 -0.362634 -0.464999 -0.407462 0.131048 0.381095 -0.549504 -0.550961 0.256167 0.272583 0.044122 -0.523513 -0.527743 -0.524353 0.264833 0.229677 0.180389 0.192733 0.215458 0.269148 0.163213 0.171460 0.214789 0.269167 0.307487 0.246135 0.297578 0.259135 0.217450 0.230652 0.224115 0.253253 0.230163 0.228693 0.234245 0.255039 0.00000 6.25019469e-01 -1.72718672e+00 -5.68623618e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5886 -4.3901 -1.4453 4.8873 -96.2351 -127.4147 -122.3970 2.9296 7.8820 -3.6284 19.1138 -12.0657 -7.0481 2.9296 7.8820 -3.6284 72.1925 -13.4611 62.3809 42.5445 -22.5817 -22.2338 28.3566 -6.9046 29.1509 24.8218 -9505.2619 -1800.9036 -528.4937 -42.7615 229.3175 -54.7649 -11.1313 74.2687 28.8274 -1882.4471 -1739.7530 -397.3151 -28.9452 127.1885 -52.8147 0 -993.8847327 8.496E-9 2.353E-5 14.2106308,-8.970568,-5.2400628,2.1781172,5.8600421,-2.6976555 C01 [X(C15H22N2O4)] 0.6250195 -1.7271867 -0.5686236 @ 0.000020264 -0.000047494 -0.000025931 -0.000038018 0.000059950 -0.000037704 -0.000065440 0.000032607 -0.000014252 0.000009680 -0.000004529 0.000023850 -0.000006554 0.000014221 0.000006576 -0.000011315 -0.000014165 0.000011642 0.000016931 0.000002034 -0.000017881 0.000005992 0.000007891 0.000001252 -0.000003916 0.000004103 -0.000006288 0.000004078 -0.000014141 0.000006647 0.000006466 -0.000013946 -0.000002396 -0.000018844 0.000043847 0.000048589 0.000021173 -0.000010459 -0.000000145 -0.000031678 0.000010707 -0.000011844 0.000009487 0.000002826 0.000005473 -0.000063828 -0.000083086 -0.000019994 0.000081625 -0.000024129 -0.000015387 -0.000026890 0.000028075 0.000017430 0.000119780 -0.000010220 0.000001788 0.000062240 -0.000006348 0.000039771 -0.000028735 0.000023737 -0.000023521 -0.000006087 0.000000102 0.000001904 -0.000002203 -0.000005666 -0.000005282 -0.000000116 -0.000001278 -0.000000157 0.000002166 0.000003175 -0.000000656 0.000000085 -0.000003271 -0.000001615 -0.000004226 -0.000001412 -0.000002313 -0.000001018 0.000005633 0.000002732 -0.000002512 0.000005613 0.000002551 0.000001955 -0.000001209 -0.000000175 0.000001664 -0.000005073 -0.000003652 -0.000004652 0.000006197 -0.000014239 0.000003049 0.000003761 -0.000000599 0.000003508 -0.000000061 -0.000004817 -0.000031738 -0.000005966 0.000025452 0.000003435 -0.000004632 -0.000000350 -0.000018166 0.000010367 0.000022727 -0.000002118 -0.000001858 -0.000013701 -0.000013243 -0.000006530 -0.000004031 -0.000008438 -0.000000357 -0.000005504 -0.000001266 -0.000008986 0.000000243 0.000010327 0.000006608 0.000005527 0.000007094 0.000003362 0.000008280 272.1714999999998 AuxInfo=1/0/N:19,20,21,9,8,11,15,14,10,13,7,16,17,18,12,5,6,1,2,3,4/E:(1,2)(7,8)(12,13)(19,20)/CRV:7.3,8.3,10.3,12.3,13.3,14.3,15.3,18.1/rA:43O1OOONNCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s5s7;s5s9;s1s6;s12;s13;s13;s2s15;s3s14;s4s16s17;s2;s3;s4;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s6;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000005597 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H22N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.1714999999998 0 1 AuxInfo=1/0/N:19,20,21,9,8,11,15,14,10,13,7,16,17,18,12,5,6,1,2,3,4/E:(1,2)(7,8)(12,13)(19,20)/CRV:7.3,8.3,10.3,12.3,13.3,14.3,15.3,18.1/rA:43O1OOONNCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s5s7;s5s9;s1s6;s12;s13;s13;s2s15;s3s14;s4s16s17;s2;s3;s4;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s6;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9267.inp" -scrdir="/scratch/" chk=000005597-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005597 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000040 0.085805 0.026370 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.352479e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1678.6020747495 254 592 254 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.1714999999998 AuxInfo=1/0/N:19,20,21,9,8,11,15,14,10,13,7,16,17,18,12,5,6,1,2,3,4/E:(1,2)(7,8)(12,13)(19,20)/CRV:7.3,8.3,10.3,12.3,13.3,14.3,15.3,18.1/rA:43O1OOONNCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s5s7;s5s9;s1s6;s12;s13;s13;s2s15;s3s14;s4s16s17;s2;s3;s4;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s6;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.092093 0.000000 6.095116 4.958986 0.000000 6.497687 2.890921 2.894151 0.000000 4.442389 9.099644 8.884147 10.094697 0.000000 2.324608 6.072550 5.187886 6.530252 3.775148 0.000000 2.848183 7.358106 6.596657 7.997387 2.464037 1.475197 0.000000 4.308016 8.544423 6.911788 8.768651 2.896656 2.475768 1.545705 0.000000 5.293803 9.883284 8.458081 10.279981 2.459768 3.846643 2.548813 1.547887 0.000000 3.318171 7.706622 7.534029 8.645600 1.472907 2.500535 1.553599 2.541501 2.943613 0.000000 5.500956 10.075804 9.158943 10.729651 1.475693 4.297892 2.950416 2.544381 1.544856 2.465798 0.000000 1.273323 4.893643 4.992342 5.764862 4.560532 1.385473 2.504297 3.765216 5.024725 3.245392 5.374941 0.000000 2.434766 3.709475 3.724106 4.257915 5.968931 2.458928 3.850435 4.885311 6.290005 4.578473 6.700630 1.509056 0.000000 3.698427 4.237905 2.419407 3.759674 6.683295 2.937270 4.394689 5.037399 6.558553 5.314789 7.154209 2.573166 1.418052 0.000000 2.869072 2.401561 4.233173 3.743163 6.854229 3.702240 4.977885 6.170174 7.498400 5.467194 7.766349 2.497738 1.413448 2.446343 0.000000 4.272793 1.404188 3.763086 2.456194 8.188282 4.888505 6.255174 7.330169 8.731054 6.768724 9.039864 3.811243 2.456464 2.836689 1.411023 0.000000 4.862652 3.764459 1.415026 2.474585 8.043512 4.329781 5.795031 6.397482 7.931367 6.644246 8.516187 3.853030 2.447536 1.408555 2.818715 2.456160 0.000000 5.113199 2.486185 2.475113 1.414379 8.718685 5.147298 6.606867 7.434121 8.928514 7.280527 9.376102 4.352049 2.844406 2.462288 2.454301 1.425907 1.424767 0.000000 6.196060 1.479946 5.427020 2.973230 10.391109 7.241026 8.540882 9.682328 11.044945 9.019792 11.348702 6.040344 4.808682 5.146014 3.584587 2.463306 4.436831 3.088476 0.000000 6.996420 5.438457 1.482395 3.082815 10.057749 6.304302 7.680072 7.962984 9.492749 8.744618 10.323402 6.002768 4.718862 3.509400 5.062389 4.406533 2.444225 3.093524 5.515098 0.000000 7.332130 3.857105 3.131579 1.485454 10.496685 7.050041 8.511203 9.173480 10.686280 9.032595 11.046912 6.478661 5.017157 4.377839 4.651576 3.480355 3.105186 2.429340 4.127661 3.561254 0.000000 2.583051 7.483001 7.074817 8.331488 2.703665 2.096773 1.105104 2.189569 2.833507 2.155895 3.349142 2.655667 4.102970 4.797657 5.109997 6.446727 6.193910 6.920976 8.575217 8.019964 9.009234 0.000000 4.542077 8.595716 6.566799 8.605980 3.890383 2.736326 2.187696 1.106540 2.197443 3.505522 3.509785 3.924615 4.890027 4.851990 6.235207 7.318407 6.170643 7.301497 9.613017 7.467390 9.091345 2.520606 0.000000 4.826349 8.586579 6.617804 8.589392 3.332268 2.693606 2.177408 1.112753 2.179081 2.820042 2.826791 4.076235 4.984668 4.954673 6.294340 7.346006 6.229592 7.319347 9.773446 7.773981 8.817953 3.098230 1.787808 0.000000 6.299646 10.726891 8.858381 10.896695 3.421538 4.654373 3.507986 2.189524 1.106806 3.935708 2.186220 5.915477 7.074785 7.165156 8.350499 9.518828 8.490303 9.587172 11.869112 9.864793 11.231585 3.854151 2.552773 2.486219 0.000000 5.254116 10.082319 8.899487 10.630481 2.728099 4.197039 2.838298 2.183422 1.106333 3.365136 2.167383 5.191665 6.536992 6.910065 7.686513 8.968045 8.303845 9.252106 11.176512 9.830774 11.171639 2.675858 2.508971 3.093580 1.790073 0.000000 2.752043 7.102914 7.637745 8.380774 2.116420 2.755917 2.176060 3.490318 3.934011 1.103121 3.411451 3.006548 4.336580 5.320307 4.974181 6.314212 6.589754 7.020725 8.426837 8.824361 8.841252 2.442510 4.334055 3.825368 4.974146 4.170146 0.000000 3.920809 7.700240 7.265908 8.436040 2.173672 2.700235 2.177719 2.816364 3.363913 1.122016 2.770332 3.565709 4.652267 5.224984 5.559796 6.742855 6.469454 7.134816 9.072179 8.579737 8.641947 3.072590 3.827192 2.633860 4.165623 4.056795 1.804181 0.000000 5.975607 10.188068 9.033873 10.673221 2.168579 4.500148 3.380262 2.833328 2.179041 2.768157 1.121950 5.669122 6.854232 7.185358 7.941798 9.133894 8.482260 9.373399 11.508059 10.277104 10.839863 4.051699 3.847004 2.657204 2.476293 3.085951 3.770215 2.599585 0.000000 6.369209 11.073598 10.244280 11.810660 2.112315 5.345752 3.943583 3.504690 2.187235 3.407200 1.105310 6.365910 7.737064 8.227333 8.768611 10.070210 9.599207 10.447936 12.341194 11.385641 12.145719 4.155569 4.353796 3.842501 2.545803 2.472700 4.219459 3.769538 1.797579 0.000000 4.968492 9.483052 9.632323 10.662667 1.025590 4.574061 3.379133 3.899932 3.378426 2.102900 2.111579 5.216235 6.600341 7.411580 7.348131 8.680690 8.734203 9.305297 10.813864 10.845838 11.026809 3.576393 4.912076 4.230291 4.247903 3.606720 2.387397 2.608455 2.602319 2.385341 0.000000 3.227736 6.194940 4.575407 6.227470 4.338257 1.021586 2.153830 2.605046 4.102715 3.077240 4.613890 2.086884 2.601398 2.598625 3.941861 4.923132 3.922022 4.916501 7.355049 5.783034 6.584633 2.965586 2.777714 2.432664 4.723254 4.640138 3.495658 2.929718 4.598051 5.703319 5.143936 0.000000 4.064056 5.331815 2.592126 4.618025 6.414470 2.713373 4.052629 4.378588 5.922837 5.144034 6.671885 2.850952 2.209084 1.094870 3.454702 3.929465 2.145398 3.434452 6.201055 3.662219 5.103224 4.534032 4.065645 4.241201 6.408212 6.321642 5.370892 5.034140 6.673929 7.738904 7.232894 2.146786 0.000000 2.547854 2.609757 5.326464 4.623338 6.663976 4.002483 5.061937 6.419799 7.607807 5.354690 7.738089 2.675271 2.171849 3.435543 1.093502 2.170746 3.912043 3.444290 3.803366 6.122219 5.536562 5.057275 6.587816 6.650218 8.547518 7.710647 4.670149 5.569805 7.998131 8.675323 7.048163 4.459511 4.362845 0.000000 6.848618 2.139008 4.958350 2.269376 10.941661 7.599459 8.976438 9.998281 11.427095 9.533116 11.800363 6.511638 5.142236 5.181492 4.094997 2.770880 4.211221 2.857722 1.102322 4.889889 3.387767 9.091412 9.868812 10.006304 12.181956 11.618265 9.035844 9.502598 11.893110 12.828125 11.416009 7.574105 6.184391 4.546334 0.000000 5.970707 2.129439 5.618563 3.529479 10.323290 7.170454 8.411947 9.553414 10.883764 9.010063 11.282172 5.922213 4.792005 5.181626 3.641634 2.773565 4.607601 3.438268 1.106950 5.557415 4.869963 8.316179 9.401508 9.759062 11.718285 10.913166 8.419026 9.188669 11.540106 12.244278 10.790239 7.375443 6.184058 3.793326 1.812751 0.000000 6.844515 2.058666 6.447450 3.851508 11.001858 8.052271 9.301369 10.516506 11.834702 9.650436 12.038566 6.812282 5.670805 6.125417 4.350618 3.336782 5.453628 4.072010 1.100496 6.559376 4.805129 9.319252 10.514535 10.610663 12.697960 11.958111 8.971596 9.700135 12.198130 13.008395 11.343260 8.213020 7.200184 4.361158 1.813052 1.805916 0.000000 6.699518 5.683916 2.131425 3.734888 9.833233 6.094271 7.394180 7.653671 9.146016 8.588521 10.087630 5.779616 4.629190 3.495597 5.066279 4.601387 2.749447 3.491208 5.710119 1.106446 4.485869 7.607422 7.047520 7.601527 9.521489 9.376539 8.681243 8.555150 10.148177 11.114965 10.667687 5.677831 3.540337 6.072466 5.215255 5.537666 6.793661 0.000000 7.309897 4.935432 2.141964 2.398107 10.677819 6.911703 8.333369 8.767795 10.303912 9.317538 11.060505 6.419496 5.019991 4.003573 5.054673 4.136375 2.733728 2.836254 4.787449 1.104352 3.017591 8.630804 8.328053 8.606244 10.747123 10.615867 9.280372 9.163882 11.031210 12.130545 11.414709 6.471404 4.404891 6.066102 4.032383 4.888580 5.784092 1.810561 0.000000 7.915466 6.437684 2.066588 3.890531 10.683625 6.993832 8.325116 8.438016 9.951643 9.402317 10.824009 6.854520 5.631823 4.325938 6.070910 5.422321 3.334204 4.057631 6.501922 1.100578 4.037957 8.734357 7.905493 8.156033 10.216186 10.348502 9.575887 9.163732 10.704667 11.881765 11.494172 6.362222 4.285758 7.146856 5.793437 6.594286 7.515404 1.807030 1.812858 0.000000 8.343139 4.471130 3.917498 2.070724 11.594280 8.127500 9.593394 10.242063 11.762220 10.129609 12.143650 7.526543 6.046070 5.395791 5.596925 4.325917 4.062805 3.326042 4.426111 4.010302 1.100609 10.068164 10.123515 9.885430 12.292033 12.237578 9.922584 9.740753 11.932122 13.243037 12.121182 7.662433 6.097398 6.437496 3.509522 5.194475 4.982741 4.964802 3.270033 4.343301 0.000000 7.160158 3.622517 3.807294 2.131605 10.184509 6.958715 8.379495 9.132638 10.599596 8.714705 10.806384 6.366454 4.984669 4.572757 4.503879 3.415635 3.511580 2.726563 4.157298 4.499373 1.105224 8.922379 9.183601 8.742923 11.191044 11.122820 8.457565 8.264826 10.558981 11.895197 10.626744 6.532067 5.366174 5.269908 3.613805 5.041394 4.675411 5.374315 4.042917 5.010452 1.808385 0.000000 7.374628 4.628048 2.458341 2.138016 10.223605 6.748148 8.193875 8.686508 10.209785 8.784781 10.635718 6.381186 4.974401 4.080381 4.922471 3.956305 2.838174 2.707668 5.018740 3.052389 1.104543 8.769531 8.563668 8.250844 10.665294 10.752968 8.728304 8.334143 10.370678 11.740815 10.808473 6.150216 4.603570 5.904943 4.315498 5.646777 5.788420 4.073377 2.809454 3.333727 1.812988 1.813401 0.000000 C15H22N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.1714999999998 AuxInfo=1/0/N:19,20,21,9,8,11,15,14,10,13,7,16,17,18,12,5,6,1,2,3,4/E:(1,2)(7,8)(12,13)(19,20)/CRV:7.3,8.3,10.3,12.3,13.3,14.3,15.3,18.1/rA:43O1OOONNCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s5s7;s5s9;s1s6;s12;s13;s13;s2s15;s3s14;s4s16s17;s2;s3;s4;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s6;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6277366 0.1217161 0.1078587 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 73660 LenC2= 11922 LenP2D= 37130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.40D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 241 241 241 241 241 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -993.527133743870 -993.248378711088 0.278755032782 -993.650179456703 -0.401800745615 -993.840212755024 -0.190033298320 -993.869834082141 -0.029621327117 -993.883597096878 -0.013763014737 -993.884414997384 -0.000817900506 -993.884615598961 -0.000200601577 -993.884642747533 -0.000027148572 -993.884739488735 -0.000096741202 -993.884738691086 0.000000797649 -993.884740013013 -0.000001321926 -993.884740074415 -0.000000061403 -993.884740161019 -0.000000086603 -993.884740167144 -0.000000006125 -993.884740167447 -0.000000000303 -993.884740167460 -0.000000000013 -993.884740167458 0.000000000002 -993.884740167 18 9.891212081940e+02 -5.678320677821e+03 2.016712654710e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532917029. IVT= 216164 IEndB= 216164 NGot= 4160749568 MDV= 3636123100 LenX= 3636123100 LenY= 3636058143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532713545. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 3.96D+02 1.03D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.68D+02 2.23D+00. 129 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 6.12D-01 6.18D-02. 129 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 2.65D-04 1.11D-03. 78 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 2.77D-08 1.34D-05. 6 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 2.29D-12 1.42D-07. 2 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 1.19D-15 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 602 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.959 -2.317 196.814 7.559 1.791 127.098 404.453 -1.716 388.496 21.704 20.848 209.799 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2591.500S 2017-04-14T03:08:42.000+02:00 -18.79186 -18.78793 -18.77989 -18.72182 -14.01948 -13.97462 -9.99326 -9.96883 -9.96779 -9.96719 -9.94722 -9.94538 -9.93524 -9.93111 -9.92244 -9.91661 -9.91381 -9.91055 -9.90403 -9.89931 -9.89287 -0.97484 -0.95652 -0.94592 -0.93511 -0.84204 -0.81746 -0.78185 -0.71256 -0.69543 -0.69101 -0.67249 -0.64746 -0.62304 -0.61855 -0.58168 -0.57672 -0.55073 -0.54227 -0.52336 -0.50397 -0.48207 -0.46447 -0.46209 -0.45497 -0.43218 -0.43062 -0.42074 -0.41131 -0.40739 -0.40325 -0.39736 -0.39033 -0.38791 -0.38670 -0.37884 -0.37447 -0.36951 -0.35725 -0.35114 -0.34783 -0.34146 -0.33181 -0.32816 -0.30932 -0.30763 -0.30166 -0.29121 -0.28620 -0.27942 -0.27765 -0.25871 -0.24189 -0.22802 -0.21088 -0.20818 -0.19742 -0.19299 -0.16341 -0.06670 -0.03831 0.00657 0.02524 0.04790 0.05644 0.05831 0.07028 0.08754 0.09629 0.10686 0.11024 0.11624 0.11950 0.12064 0.12887 0.13089 0.13451 0.14269 0.14419 0.15124 0.15481 0.15782 0.16284 0.16594 0.16860 0.17386 0.17711 0.18175 0.18527 0.18807 0.19196 0.19571 0.19858 0.20541 0.20587 0.21684 0.22053 0.22577 0.22756 0.23007 0.24010 0.24140 0.24525 0.25627 0.26252 0.27234 0.28190 0.28478 0.29029 0.29690 0.29897 0.30582 0.30737 0.31332 0.31596 0.32073 0.33171 0.33468 0.34294 0.35484 0.36137 0.36240 0.36702 0.37729 0.38172 0.39016 0.39542 0.40992 0.42401 0.42810 0.43267 0.44035 0.44898 0.45352 0.45903 0.47197 0.47396 0.48650 0.49321 0.50536 0.50839 0.51389 0.53697 0.55173 0.56014 0.57445 0.58093 0.58644 0.60106 0.62031 0.63624 0.65198 0.67341 0.68087 0.73010 0.73215 0.75098 0.78498 0.79602 0.81538 0.82302 0.82599 0.83915 0.84698 0.85211 0.86442 0.87498 0.88100 0.89433 0.90654 0.91547 0.91726 0.93316 0.95052 0.95791 0.96516 0.97222 0.98533 0.99475 1.01273 1.02261 1.02989 1.04892 1.06818 1.07466 1.08521 1.10274 1.11069 1.11583 1.12312 1.12759 1.13078 1.13918 1.14877 1.16353 1.16733 1.17549 1.17722 1.19329 1.20276 1.21176 1.22172 1.22963 1.30724 1.34264 1.40995 1.42459 1.49166 1.54710 1.70381 1.71950 1.74405 1.76954 22.28345 22.48509 22.50803 22.51701 22.52790 22.52989 22.57602 22.57839 22.61133 22.61754 22.66060 22.66989 22.67375 22.70970 22.79006 31.50755 31.52315 41.53675 41.55506 41.57090 41.58050 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.276184 -0.285274 -0.307806 -0.309252 -0.283644 -0.423864 0.032174 -0.474716 -0.362739 -0.465039 -0.407523 0.131126 0.381075 -0.549488 -0.550968 0.256069 0.272516 0.044227 -0.523498 -0.527753 -0.524338 0.264844 0.229682 0.180383 0.192757 0.215503 0.269149 0.163225 0.171479 0.214797 0.269161 0.307483 0.246139 0.297564 0.259138 0.217445 0.230647 0.224118 0.253256 0.230165 0.228687 0.234243 0.255036 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N N C C C C C C C C C C C C C C C -0.276184 -0.285274 -0.307806 -0.309252 -0.014483 -0.116380 0.297017 -0.064651 0.045522 -0.032665 -0.021247 0.131126 0.381075 -0.303350 -0.253404 0.256069 0.272516 0.044227 0.183732 0.179786 0.193627 0.00000 6.32592690e-01 1.70974150e+00 6.11268101e-01 2.73958635e+02 -2.31719539e+00 1.96814423e+02 7.55929064e+00 1.79137976e+00 1.27097745e+02 -9.7807 -6.5984 -0.0005 -0.0002 0.0008 1.6921 26.9576 31.8347 44.5077 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1097 31.5637 44.3076 59.7680 69.1696 72.6710 83.8816 95.5968 117.9564 139.6238 151.7503 162.2996 167.5974 178.1159 195.7631 214.5027 228.4733 242.6934 246.3938 281.2460 320.6274 333.0922 353.2969 358.2288 376.0891 417.4092 419.9136 438.2728 466.1108 495.1860 520.9133 531.9844 547.7620 581.5352 613.7101 632.6641 654.1810 673.8090 742.5164 760.1687 775.7259 821.4166 862.1072 865.9100 867.8831 878.9431 890.6694 921.9515 938.3042 941.1401 954.3728 978.3778 998.4898 1034.5904 1064.6243 1068.3098 1102.7849 1110.4604 1111.5139 1113.5160 1113.9482 1139.0197 1142.3360 1149.0938 1153.2370 1158.3553 1169.3587 1172.9677 1201.6413 1213.9325 1236.0993 1266.3286 1270.7206 1279.6003 1304.5882 1314.7161 1329.0396 1341.1954 1350.4502 1359.0808 1381.4737 1389.2891 1414.3216 1434.7774 1435.4435 1443.4896 1449.7216 1457.9714 1458.8222 1459.5033 1461.6869 1465.7966 1468.0023 1476.3332 1479.9149 1483.2192 1484.1478 1487.5206 1557.4417 1593.1824 1602.9310 2832.0808 2839.4796 2945.2380 2975.4161 2976.4404 2978.9465 2992.3096 3024.7016 3037.7149 3041.7838 3058.5141 3066.5481 3074.6485 3079.5683 3082.3961 3123.2971 3123.5069 3126.9166 3147.9017 3175.7407 3482.9866 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